348
  Mrv0541 02231214372D          

 23 24  0  0  0  0            999 V2000
    3.7935   -2.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
DB00348

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2

> <INCHI_KEY>
OUBCNLGXQFSTLU-UHFFFAOYSA-N

> <FORMULA>
C14H10F3NO5

> <MOLECULAR_WEIGHT>
329.2281

> <EXACT_MASS>
329.05110705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2650485806912206

> <JCHEM_AVERAGE_POLARIZABILITY>
26.759631130103436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
3.1276615006666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.442933149965183

> <JCHEM_PKA_STRONGEST_BASIC>
-7.327850213931537

> <JCHEM_POLAR_SURFACE_AREA>
94.35000000000001

> <JCHEM_REFRACTIVITY>
71.34360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00348

> <SECONDARY_ACCESSION_NUMBERS>
APRD01141

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nitisinone

> <SYNONYMS>
2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione; Nitisinona; Nitisinone; Nitisinonum

> <PRODUCTS>
Mdk-nitisinone; Nitisinone; Nitisinone Mdk; Nitisinone Tablets; Nityr; Orfadin

$$$$